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OTAVA-ZINC01973105

 MMsINC code: MMs02575303
Type: Neutral
Formula: C15H18N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NNC(=O)C)C2=O)C
InChI:   InChI=1/C15H18N4O3S/c1-8-3-4-10-11(5-8)23-14-13(10)15(22)19(7-16-14)6-12(21)18-17-9(2)20/h7-8H,3-6H2,1-2H3,(H,17,20)(H,18,21)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -4.0152  SlogP: 1.15574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049791  Sterimol/B1: 2.52837  Sterimol/B2: 3.34774  Sterimol/B3: 3.7955
  Sterimol/B4: 6.51665  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 572.519  Positive charged surface: 367.6  Negative charged surface: 204.918  Volume: 299.5
  Hydrophobic surface: 370.407  Hydrophilic surface: 202.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.