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CHEMDIV-ZINC06901540

 MMsINC code: MMs01059351
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)C(C(=O)NCc2occc2)C)cc1
InChI:   InChI=1/C21H25N3O4S/c1-16(21(25)22-15-18-6-5-13-28-18)24-12-9-17-14-19(7-8-20(17)24)29(26,27)23-10-3-2-4-11-23/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.25575  SlogP: 3.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04422  Sterimol/B1: 2.13483  Sterimol/B2: 4.5519  Sterimol/B3: 5.12065
  Sterimol/B4: 6.3817  Sterimol/L: 21.4087 
 
 Surface and Volume Properties
  Accessible surface: 693.079  Positive charged surface: 410.876  Negative charged surface: 276.598  Volume: 384.25
  Hydrophobic surface: 561.213  Hydrophilic surface: 131.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.