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ENAMINE-ZINC03349992

 MMsINC code: MMs01388993
Type: Neutral
Formula: C14H14N4O3S3
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC1CCS(=O)(=O)C1)cccc2
InChI:   InChI=1/C14H14N4O3S3/c19-12(15-9-5-6-24(20,21)8-9)7-22-13-16-17-14-18(13)10-3-1-2-4-11(10)23-14/h1-4,9H,5-8H2,(H,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.489 g/mol  logS: -5.16453  SlogP: 1.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262838  Sterimol/B1: 2.51368  Sterimol/B2: 3.21246  Sterimol/B3: 3.95215
  Sterimol/B4: 7.37391  Sterimol/L: 18.2794 
 
 Surface and Volume Properties
  Accessible surface: 586.853  Positive charged surface: 276.147  Negative charged surface: 310.707  Volume: 307.875
  Hydrophobic surface: 379.097  Hydrophilic surface: 207.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.