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CHEMDIV-ZINC04931364

 MMsINC code: MMs00970147
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)C(C)C)c1nc[nH]c1
InChI:   InChI=1/C18H24N4O3S/c1-13(2)14-5-7-16(8-6-14)21-18(23)15-4-3-9-22(11-15)26(24,25)17-10-19-12-20-17/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3,(H,19,20)(H,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -4.02357  SlogP: 2.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703173  Sterimol/B1: 2.99308  Sterimol/B2: 3.97407  Sterimol/B3: 5.30917
  Sterimol/B4: 5.82619  Sterimol/L: 17.631 
 
 Surface and Volume Properties
  Accessible surface: 630.091  Positive charged surface: 421.701  Negative charged surface: 208.389  Volume: 348.125
  Hydrophobic surface: 441.333  Hydrophilic surface: 188.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.