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ANALYTICONDISCOVERY-ZINC04235962

 MMsINC code: MMs00031706
Type: Neutral
Formula: C16H17ClN4O3S
SMILES:   Clc1cc2NC(=O)C3N(CCN(C3)C(=O)C3NCSC3)C(=O)c2cc1
InChI:   InChI=1/C16H17ClN4O3S/c17-9-1-2-10-11(5-9)19-14(22)13-6-20(3-4-21(13)15(10)23)16(24)12-7-25-8-18-12/h1-2,5,12-13,18H,3-4,6-8H2,(H,19,22)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.856 g/mol  logS: -3.33882  SlogP: 0.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832743  Sterimol/B1: 2.62607  Sterimol/B2: 3.17673  Sterimol/B3: 4.45934
  Sterimol/B4: 6.34598  Sterimol/L: 17.9358 
 
 Surface and Volume Properties
  Accessible surface: 569.092  Positive charged surface: 322.486  Negative charged surface: 246.606  Volume: 317.125
  Hydrophobic surface: 363.421  Hydrophilic surface: 205.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.