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ENAMINE-ZINC03400238

 MMsINC code: MMs01419584
Type: Neutral
Formula: C15H17ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C
InChI:   InChI=1/C15H17ClN4O3S2/c1-20-14(10-2-4-11(16)5-3-10)18-19-15(20)24-8-13(21)17-12-6-7-25(22,23)9-12/h2-5,12H,6-9H2,1H3,(H,17,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.911 g/mol  logS: -5.55483  SlogP: 1.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199434  Sterimol/B1: 2.05715  Sterimol/B2: 2.65152  Sterimol/B3: 4.46038
  Sterimol/B4: 6.03904  Sterimol/L: 21.3911 
 
 Surface and Volume Properties
  Accessible surface: 628.918  Positive charged surface: 323.092  Negative charged surface: 305.826  Volume: 331.875
  Hydrophobic surface: 439.055  Hydrophilic surface: 189.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.