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ENAMINE-ZINC03420452

 MMsINC code: MMs01431615
Type: Neutral
Formula: C17H20ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(C)C)C(=O)NC(=O)N)n1CC=C
InChI:   InChI=1/C17H20ClN5O2S/c1-4-9-23-14(11-5-7-12(18)8-6-11)21-22-17(23)26-13(10(2)3)15(24)20-16(19)25/h4-8,10,13H,1,9H2,2-3H3,(H3,19,20,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.899 g/mol  logS: -6.65455  SlogP: 3.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560213  Sterimol/B1: 2.52273  Sterimol/B2: 3.28079  Sterimol/B3: 4.07327
  Sterimol/B4: 7.87049  Sterimol/L: 19.4802 
 
 Surface and Volume Properties
  Accessible surface: 625.79  Positive charged surface: 325.876  Negative charged surface: 299.914  Volume: 350.125
  Hydrophobic surface: 348.465  Hydrophilic surface: 277.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.