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CHEMDIV-ZINC06800403

 MMsINC code: MMs01028919
Type: Neutral
Formula: C15H18N4O4S2
SMILES:   s1cccc1C1=NS(=O)(=O)N(C)C(=C1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C15H18N4O4S2/c1-18-12(15(21)19-6-4-10(5-7-19)14(16)20)9-11(17-25(18,22)23)13-3-2-8-24-13/h2-3,8-10H,4-7H2,1H3,(H2,16,20)

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Potential Energy
Epot(MMFF94)=22.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.465 g/mol  logS: -2.9614  SlogP: 0.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111551  Sterimol/B1: 2.13896  Sterimol/B2: 3.66941  Sterimol/B3: 4.71423
  Sterimol/B4: 9.52226  Sterimol/L: 15.3434 
 
 Surface and Volume Properties
  Accessible surface: 580.994  Positive charged surface: 327.804  Negative charged surface: 253.19  Volume: 319.625
  Hydrophobic surface: 371.754  Hydrophilic surface: 209.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.