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IFLAB-ZINC01789700

 MMsINC code: MMs01986358
Type: Neutral
Formula: C10H11ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCC)n1N
InChI:   InChI=1/C10H11ClN4S/c1-2-16-10-14-13-9(15(10)12)7-5-3-4-6-8(7)11/h3-6H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=47.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.745 g/mol  logS: -5.33361  SlogP: 2.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291073  Sterimol/B1: 2.81381  Sterimol/B2: 2.94163  Sterimol/B3: 3.751
  Sterimol/B4: 4.93392  Sterimol/L: 15.2268 
 
 Surface and Volume Properties
  Accessible surface: 456.799  Positive charged surface: 237.074  Negative charged surface: 219.724  Volume: 223.5
  Hydrophobic surface: 310.471  Hydrophilic surface: 146.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.