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CHEMDIV-ZINC05010944

 MMsINC code: MMs00978746
Type: Neutral
Formula: C17H16Cl2N2OS
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2sccc2C)ccc1Cl
InChI:   InChI=1/C17H16Cl2N2OS/c1-10-6-8-23-15(10)16-20-7-2-3-14(20)17(22)21(16)11-4-5-12(18)13(19)9-11/h4-6,8-9,14,16H,2-3,7H2,1H3/t14-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.3 g/mol  logS: -5.16444  SlogP: 4.96862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302996  Sterimol/B1: 2.55273  Sterimol/B2: 3.10694  Sterimol/B3: 6.02527
  Sterimol/B4: 8.419  Sterimol/L: 13.1727 
 
 Surface and Volume Properties
  Accessible surface: 546.232  Positive charged surface: 250.82  Negative charged surface: 295.413  Volume: 315.125
  Hydrophobic surface: 516.624  Hydrophilic surface: 29.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.