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ENAMINE-ZINC05701902

 MMsINC code: MMs01635691
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cc(cc2)C(=O)Nc1ccc(N2CCOCC2)cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-15-13-17-14-16(3-8-20(17)24(15)29(2,26)27)21(25)22-18-4-6-19(7-5-18)23-9-11-28-12-10-23/h3-8,14-15H,9-13H2,1-2H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.9984  SlogP: 2.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213552  Sterimol/B1: 2.44655  Sterimol/B2: 3.11672  Sterimol/B3: 3.96394
  Sterimol/B4: 6.70491  Sterimol/L: 20.3975 
 
 Surface and Volume Properties
  Accessible surface: 669.05  Positive charged surface: 438.871  Negative charged surface: 230.179  Volume: 380.875
  Hydrophobic surface: 534.937  Hydrophilic surface: 134.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.