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CHEMDIV-ZINC06943489

 MMsINC code: MMs01067033
Type: Neutral
Formula: C20H29N3O2S
SMILES:   S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H29N3O2S/c1-4-18(24)23-17(14-26-20(23)9-11-22(3)12-10-20)19(25)21-13-16-7-5-15(2)6-8-16/h5-8,17H,4,9-14H2,1-3H3,(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -3.92759  SlogP: 2.65352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755603  Sterimol/B1: 1.969  Sterimol/B2: 2.80921  Sterimol/B3: 4.9594
  Sterimol/B4: 8.02344  Sterimol/L: 17.8729 
 
 Surface and Volume Properties
  Accessible surface: 625.662  Positive charged surface: 446.401  Negative charged surface: 179.262  Volume: 364.625
  Hydrophobic surface: 531.065  Hydrophilic surface: 94.597
 
 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


MMs01067034
CHEMDIV-ZINC06943489