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PUBCHEM-ZINC03542366

 MMsINC code: MMs03016304
Type: Neutral
Formula: C15H18N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC(C(C)C)C)cccc2
InChI:   InChI=1/C15H18N4OS2/c1-9(2)10(3)16-13(20)8-21-14-17-18-15-19(14)11-6-4-5-7-12(11)22-15/h4-7,9-10H,8H2,1-3H3,(H,16,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=67.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.468 g/mol  logS: -5.76071  SlogP: 2.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390962  Sterimol/B1: 3.46536  Sterimol/B2: 3.90095  Sterimol/B3: 4.13701
  Sterimol/B4: 5.88006  Sterimol/L: 18.2302 
 
 Surface and Volume Properties
  Accessible surface: 578.401  Positive charged surface: 307.308  Negative charged surface: 271.093  Volume: 305.125
  Hydrophobic surface: 389.384  Hydrophilic surface: 189.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.