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CHEMDIV-ZINC02958897

 MMsINC code: MMs00898377
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c23-18(20-14-5-3-1-2-4-6-14)13-7-9-15(10-8-13)21-19-22-16-11-27(24,25)12-17(16)26-19/h7-10,14,16-17H,1-6,11-12H2,(H,20,23)(H,21,22)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -5.27092  SlogP: 2.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408442  Sterimol/B1: 2.67528  Sterimol/B2: 3.51248  Sterimol/B3: 5.04365
  Sterimol/B4: 5.10792  Sterimol/L: 20.9453 
 
 Surface and Volume Properties
  Accessible surface: 656.566  Positive charged surface: 401.719  Negative charged surface: 254.846  Volume: 367.125
  Hydrophobic surface: 474.719  Hydrophilic surface: 181.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.