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COMGENEX-ZINC06770266

 MMsINC code: MMs01203445
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2c(cc1C(=O)N(CC1N(CCC1)CC)Cc1sccn1)cccc2
InChI:   InChI=1/C20H23N3OS2/c1-2-22-10-5-7-16(22)13-23(14-19-21-9-11-25-19)20(24)18-12-15-6-3-4-8-17(15)26-18/h3-4,6,8-9,11-12,16H,2,5,7,10,13-14H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -4.3252  SlogP: 4.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198136  Sterimol/B1: 2.45253  Sterimol/B2: 2.55933  Sterimol/B3: 6.33444
  Sterimol/B4: 10.1025  Sterimol/L: 14.9825 
 
 Surface and Volume Properties
  Accessible surface: 616.433  Positive charged surface: 380.423  Negative charged surface: 230.038  Volume: 363.875
  Hydrophobic surface: 551.24  Hydrophilic surface: 65.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01203446
COMGENEX-ZINC06770266