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ENAMINE-ZINC03517672

 MMsINC code: MMs01487122
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccc
cc1
InChI:   InChI=1/C25H23N3O5S/c26-34(32,33)19-12-10-17(11-13-19)14-15-27-23(29)22(16-18-6-2-1-3-7-18)28-24(30)20-8-4-5-9-21(20)25(28)31/h1-13,22H,14-16H2,(H,27,29)(H2,26,32,33)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -5.99265  SlogP: 1.90014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480109  Sterimol/B1: 2.92143  Sterimol/B2: 3.7466  Sterimol/B3: 4.00316
  Sterimol/B4: 9.78283  Sterimol/L: 20.2337 
 
 Surface and Volume Properties
  Accessible surface: 757.908  Positive charged surface: 401.473  Negative charged surface: 356.434  Volume: 429.875
  Hydrophobic surface: 540.143  Hydrophilic surface: 217.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01487123
ENAMINE-ZINC03517672