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ASINEX-ZINC04848398

 MMsINC code: MMs00378782
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C21H28N4O3S/c1-15(2)9-10-22-19(27)14-25(17-6-4-5-16(3)13-17)20(28)8-7-18(26)24-21-23-11-12-29-21/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,22,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=79.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.91853  SlogP: 3.36572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712294  Sterimol/B1: 2.10254  Sterimol/B2: 3.19589  Sterimol/B3: 6.66141
  Sterimol/B4: 8.60941  Sterimol/L: 21.7056 
 
 Surface and Volume Properties
  Accessible surface: 751.608  Positive charged surface: 503.315  Negative charged surface: 248.292  Volume: 405.625
  Hydrophobic surface: 568.504  Hydrophilic surface: 183.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.