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OTAVA-ZINC02610793

 MMsINC code: MMs02579837
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nnc(n1\N=C\c1cc(O)ccc1)CCC
InChI:   InChI=1/C19H19ClN4OS/c1-2-4-18-22-23-19(26-13-14-7-9-16(20)10-8-14)24(18)21-12-15-5-3-6-17(25)11-15/h3,5-12,25H,2,4,13H2,1H3/b21-12+

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Potential Energy
Epot(MMFF94)=75.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -6.35719  SlogP: 5.03047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089186  Sterimol/B1: 2.48545  Sterimol/B2: 3.34177  Sterimol/B3: 4.6207
  Sterimol/B4: 9.86955  Sterimol/L: 17.1569 
 
 Surface and Volume Properties
  Accessible surface: 681.967  Positive charged surface: 366.644  Negative charged surface: 315.322  Volume: 359.875
  Hydrophobic surface: 525.014  Hydrophilic surface: 156.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.