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OTAVA-ZINC01973104

 MMsINC code: MMs02575302
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-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3245 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: 0.0456401  Sterimol/B1: 2.57665  Sterimol/B2: 3.56576  Sterimol/B3: 3.58949
  Sterimol/B4: 6.37548  Sterimol/L: 18.1415 
 
 Surface and Volume Properties
  Accessible surface: 569.997  Positive charged surface: 369.57  Negative charged surface: 200.428  Volume: 298.375
  Hydrophobic surface: 368.772  Hydrophilic surface: 201.225
 
 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.