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PUBCHEM-ZINC03420574

 MMsINC code: MMs03013590
Type: Neutral
Formula: C14H15N5O2S2
SMILES:   S1c2c(-n3c1nnc3SC(C(C)C)C(=O)NC(=O)N)cccc2
InChI:   InChI=1/C14H15N5O2S2/c1-7(2)10(11(20)16-12(15)21)23-14-18-17-13-19(14)8-5-3-4-6-9(8)22-13/h3-7,10H,1-2H3,(H3,15,16,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.439 g/mol  logS: -5.76802  SlogP: 2.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545416  Sterimol/B1: 2.39898  Sterimol/B2: 2.74818  Sterimol/B3: 4.27058
  Sterimol/B4: 7.96086  Sterimol/L: 15.316 
 
 Surface and Volume Properties
  Accessible surface: 549.106  Positive charged surface: 284.575  Negative charged surface: 264.531  Volume: 298.625
  Hydrophobic surface: 304.517  Hydrophilic surface: 244.589
 
 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.