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ENAMINE-ZINC05267016

 MMsINC code: MMs01605636
Type: Neutral
Formula: C14H12N4O3S
SMILES:   s1ccnc1NC(=O)c1cc2NC(=O)C(=O)N(c2cc1)CC
InChI:   InChI=1/C14H12N4O3S/c1-2-18-10-4-3-8(7-9(10)16-12(20)13(18)21)11(19)17-14-15-5-6-22-14/h3-7H,2H2,1H3,(H,16,20)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=84.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -3.60048  SlogP: 1.7004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165457  Sterimol/B1: 2.05217  Sterimol/B2: 2.48104  Sterimol/B3: 3.41114
  Sterimol/B4: 7.13127  Sterimol/L: 16.3686 
 
 Surface and Volume Properties
  Accessible surface: 509.346  Positive charged surface: 285.919  Negative charged surface: 223.428  Volume: 267.75
  Hydrophobic surface: 308.343  Hydrophilic surface: 201.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.