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IFLAB-ZINC01789703

 MMsINC code: MMs01986359
Type: Neutral
Formula: C12H15ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCCCC)n1N
InChI:   InChI=1/C12H15ClN4S/c1-2-3-8-18-12-16-15-11(17(12)14)9-6-4-5-7-10(9)13/h4-7H,2-3,8,14H2,1H3

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Potential Energy
Epot(MMFF94)=47.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.799 g/mol  logS: -6.0506  SlogP: 3.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218272  Sterimol/B1: 2.82773  Sterimol/B2: 2.98759  Sterimol/B3: 3.93695
  Sterimol/B4: 4.81981  Sterimol/L: 17.6894 
 
 Surface and Volume Properties
  Accessible surface: 518.565  Positive charged surface: 289.616  Negative charged surface: 228.948  Volume: 258
  Hydrophobic surface: 370.64  Hydrophilic surface: 147.925
 
 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.