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ENAMINE-ZINC03258360

 MMsINC code: MMs01335093
Type: Neutral
Formula: C18H24ClN5OS
SMILES:   Clc1ccc(cc1)C1Nn2c(SC1C(=O)N(C(C)C)C(C)C)nnc2C
InChI:   InChI=1/C18H24ClN5OS/c1-10(2)23(11(3)4)17(25)16-15(13-6-8-14(19)9-7-13)22-24-12(5)20-21-18(24)26-16/h6-11,15-16,22H,1-5H3/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=138.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.943 g/mol  logS: -5.21656  SlogP: 3.73992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176937  Sterimol/B1: 4.14445  Sterimol/B2: 4.22286  Sterimol/B3: 4.47479
  Sterimol/B4: 8.1189  Sterimol/L: 14.614 
 
 Surface and Volume Properties
  Accessible surface: 592.689  Positive charged surface: 311.402  Negative charged surface: 281.287  Volume: 364.75
  Hydrophobic surface: 422.064  Hydrophilic surface: 170.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.