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CHEMDIV-ZINC06752195

 MMsINC code: MMs01015352
Type: Neutral
Formula: C14H20N4OS
SMILES:   S(C(CC)C(=O)NCCCC)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C14H20N4OS/c1-3-5-7-16-13(19)12(4-2)20-14-17-10-6-8-15-9-11(10)18-14/h6,8-9,12H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.407 g/mol  logS: -3.91533  SlogP: 2.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682075  Sterimol/B1: 2.91103  Sterimol/B2: 3.94729  Sterimol/B3: 4.06501
  Sterimol/B4: 9.00821  Sterimol/L: 14.9589 
 
 Surface and Volume Properties
  Accessible surface: 555.982  Positive charged surface: 405.487  Negative charged surface: 150.495  Volume: 285.125
  Hydrophobic surface: 396.004  Hydrophilic surface: 159.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01015353
CHEMDIV-ZINC06752195