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OTAVA-ZINC05183030

 MMsINC code: MMs02589038
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1nnc(n1N)CCC
InChI:   InChI=1/C14H18N4O2S/c1-3-4-12-16-17-14(18(12)15)21-9-10-5-7-11(8-6-10)13(19)20-2/h5-8H,3-4,9,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -4.44536  SlogP: 2.28967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335199  Sterimol/B1: 3.47952  Sterimol/B2: 3.50429  Sterimol/B3: 3.77601
  Sterimol/B4: 3.84484  Sterimol/L: 20.0752 
 
 Surface and Volume Properties
  Accessible surface: 581.07  Positive charged surface: 389.005  Negative charged surface: 192.066  Volume: 287.375
  Hydrophobic surface: 385.629  Hydrophilic surface: 195.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.