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CHEMDIV-ZINC06739095

 MMsINC code: MMs01007479
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)N1CCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C16H19N3O3S2/c20-15(19-6-1-2-7-19)11-4-3-5-12(8-11)17-16-18-13-9-24(21,22)10-14(13)23-16/h3-5,8,13-14H,1-2,6-7,9-10H2,(H,17,18)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=92.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -3.73095  SlogP: 1.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657093  Sterimol/B1: 2.44612  Sterimol/B2: 3.46322  Sterimol/B3: 4.4887
  Sterimol/B4: 7.57282  Sterimol/L: 16.2435 
 
 Surface and Volume Properties
  Accessible surface: 581.516  Positive charged surface: 358.828  Negative charged surface: 222.688  Volume: 314
  Hydrophobic surface: 404.819  Hydrophilic surface: 176.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.