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COMGENEX-ZINC04461210

 MMsINC code: MMs01140793
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-/m1/s1

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Potential Energy
Epot(MMFF94)=75.84 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: 0.122841  Sterimol/B1: 3.99609  Sterimol/B2: 5.00346  Sterimol/B3: 6.09293
  Sterimol/B4: 6.23464  Sterimol/L: 17.3499 
 
 Surface and Volume Properties
  Accessible surface: 681.707  Positive charged surface: 463.709  Negative charged surface: 217.998  Volume: 393.125
  Hydrophobic surface: 559.569  Hydrophilic surface: 122.138
 
 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.