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COMGENEX-ZINC04461209

 MMsINC code: MMs01140792
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCCCCC
InChI:   InChI=1/C21H29N3O2S/c1-3-5-6-10-14-24(16-19(25)23-21-22-13-15-27-21)20(26)18(4-2)17-11-8-7-9-12-17/h7-9,11-13,15,18H,3-6,10,14,16H2,1-2H3,(H,22,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.74592  SlogP: 4.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146278  Sterimol/B1: 4.0897  Sterimol/B2: 4.31553  Sterimol/B3: 5.29352
  Sterimol/B4: 8.7206  Sterimol/L: 18.1117 
 
 Surface and Volume Properties
  Accessible surface: 697.583  Positive charged surface: 471.465  Negative charged surface: 226.118  Volume: 392.125
  Hydrophobic surface: 577.842  Hydrophilic surface: 119.741
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.