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ENAMINE-ZINC03377696

 MMsINC code: MMs01405051
Type: Neutral
Formula: C23H27N3O4S3
SMILES:   s1c2N=C(SCC(=O)NC3CCS(=O)(=O)C3)N(Cc3ccc(cc3)C)C(=O)c2c(C)c1
CC
InChI:   InChI=1/C23H27N3O4S3/c1-4-18-15(3)20-21(32-18)25-23(26(22(20)28)11-16-7-5-14(2)6-8-16)31-12-19(27)24-17-9-10-33(29,30)13-17/h5-8,17H,4,9-13H2,1-3H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=62.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.684 g/mol  logS: -6.65011  SlogP: 3.87371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795173  Sterimol/B1: 2.21499  Sterimol/B2: 2.78329  Sterimol/B3: 6.24984
  Sterimol/B4: 12.4868  Sterimol/L: 18.6315 
 
 Surface and Volume Properties
  Accessible surface: 783.094  Positive charged surface: 466.02  Negative charged surface: 317.074  Volume: 447.125
  Hydrophobic surface: 592.582  Hydrophilic surface: 190.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.