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ENAMINE-ZINC03498987

 MMsINC code: MMs01475636
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC2CCOC2=O)n1CC
InChI:   InChI=1/C14H14ClN3O2S/c1-2-18-12(9-3-5-10(15)6-4-9)16-17-14(18)21-11-7-8-20-13(11)19/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -6.00647  SlogP: 3.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289514  Sterimol/B1: 2.43821  Sterimol/B2: 2.50253  Sterimol/B3: 3.3151
  Sterimol/B4: 7.14678  Sterimol/L: 17.3022 
 
 Surface and Volume Properties
  Accessible surface: 524.994  Positive charged surface: 282.572  Negative charged surface: 242.422  Volume: 280.375
  Hydrophobic surface: 395.541  Hydrophilic surface: 129.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.