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COMGENEX-ZINC04752196

 MMsINC code: MMs01157010
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCN1CCOCC1
InChI:   InChI=1/C21H28N4O3S/c1-2-18(17-6-4-3-5-7-17)20(27)25(10-9-24-11-13-28-14-12-24)16-19(26)23-21-22-8-15-29-21/h3-8,15,18H,2,9-14,16H2,1H3,(H,22,23,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=123.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.86065  SlogP: 2.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13613  Sterimol/B1: 3.54825  Sterimol/B2: 4.18238  Sterimol/B3: 5.58377
  Sterimol/B4: 8.8398  Sterimol/L: 16.3636 
 
 Surface and Volume Properties
  Accessible surface: 687.022  Positive charged surface: 477.281  Negative charged surface: 209.741  Volume: 396.5
  Hydrophobic surface: 563.511  Hydrophilic surface: 123.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01157011
COMGENEX-ZINC04752196