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CHEMDIV-ZINC05055461

 MMsINC code: MMs00984460
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1ccnc1NC(=O)C1N(S(=O)(=O)c2c3ncccc3ccc2)CCC1
InChI:   InChI=1/C17H16N4O3S2/c22-16(20-17-19-9-11-25-17)13-6-3-10-21(13)26(23,24)14-7-1-4-12-5-2-8-18-15(12)14/h1-2,4-5,7-9,11,13H,3,6,10H2,(H,19,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -3.90716  SlogP: 2.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152975  Sterimol/B1: 2.65523  Sterimol/B2: 3.88699  Sterimol/B3: 4.07109
  Sterimol/B4: 9.11592  Sterimol/L: 14.7705 
 
 Surface and Volume Properties
  Accessible surface: 559.064  Positive charged surface: 349.215  Negative charged surface: 204.313  Volume: 327.75
  Hydrophobic surface: 447.916  Hydrophilic surface: 111.148
 
 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: no related molecules available.