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ENAMINE-ZINC04484967

 MMsINC code: MMs01541127
Type: Neutral
Formula: C11H11ClN4O2S
SMILES:   Clc1cc2[nH]c(SC(C(=O)NC(=O)N)C)nc2cc1
InChI:   InChI=1/C11H11ClN4O2S/c1-5(9(17)16-10(13)18)19-11-14-7-3-2-6(12)4-8(7)15-11/h2-5H,1H3,(H,14,15)(H3,13,16,17,18)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.754 g/mol  logS: -4.99631  SlogP: 1.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345394  Sterimol/B1: 2.30178  Sterimol/B2: 3.67387  Sterimol/B3: 4.17861
  Sterimol/B4: 4.39446  Sterimol/L: 17.5794 
 
 Surface and Volume Properties
  Accessible surface: 501.745  Positive charged surface: 255.385  Negative charged surface: 246.36  Volume: 245
  Hydrophobic surface: 248.008  Hydrophilic surface: 253.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.