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ENAMINE-ZINC03353820

 MMsINC code: MMs01391301
Type: Neutral
Formula: C13H10N4O3S3
SMILES:   s1ccnc1NC(=O)c1cc2SC=3N(CCS(=O)(=O)N=3)c2cc1
InChI:   InChI=1/C13H10N4O3S3/c18-11(15-12-14-3-5-21-12)8-1-2-9-10(7-8)22-13-16-23(19,20)6-4-17(9)13/h1-3,5,7H,4,6H2,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=34.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.446 g/mol  logS: -4.01953  SlogP: 2.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118426  Sterimol/B1: 2.64849  Sterimol/B2: 3.18909  Sterimol/B3: 3.25939
  Sterimol/B4: 5.56957  Sterimol/L: 18.5111 
 
 Surface and Volume Properties
  Accessible surface: 531.12  Positive charged surface: 247.306  Negative charged surface: 283.815  Volume: 283.125
  Hydrophobic surface: 308.275  Hydrophilic surface: 222.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.