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COMGENEX-ZINC06774406

 MMsINC code: MMs01206437
Type: Tautomer
Formula: C20H27N3O3S
SMILES:   S1CC(=O)N(CCN2CCN(CC2)C(=O)C2CC2)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H27N3O3S/c1-26-17-6-4-16(5-7-17)20-23(18(24)14-27-20)13-10-21-8-11-22(12-9-21)19(25)15-2-3-15/h4-7,15,20H,2-3,8-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -2.91902  SlogP: 1.9189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103384  Sterimol/B1: 2.38022  Sterimol/B2: 2.57263  Sterimol/B3: 5.54897
  Sterimol/B4: 10.4503  Sterimol/L: 15.8494 
 
 Surface and Volume Properties
  Accessible surface: 668.629  Positive charged surface: 477.191  Negative charged surface: 191.438  Volume: 375.375
  Hydrophobic surface: 513.399  Hydrophilic surface: 155.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01206436
COMGENEX-ZINC06774406