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ASINEX-ZINC04859094

 MMsINC code: MMs00386408
Type: Neutral
Formula: C18H21N5O2S2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(n1CC(=O)NC(C)(C)C)cccc2
InChI:   InChI=1/C18H21N5O2S2/c1-18(2,3)22-14(24)10-23-13-7-5-4-6-12(13)20-17(23)27-11-15(25)21-16-19-8-9-26-16/h4-9H,10-11H2,1-3H3,(H,22,24)(H,19,21,25)

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Potential Energy
Epot(MMFF94)=65.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.531 g/mol  logS: -5.94373  SlogP: 3.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493366  Sterimol/B1: 2.27515  Sterimol/B2: 2.81607  Sterimol/B3: 4.66787
  Sterimol/B4: 10.8257  Sterimol/L: 17.7874 
 
 Surface and Volume Properties
  Accessible surface: 675.522  Positive charged surface: 419.475  Negative charged surface: 256.047  Volume: 368.125
  Hydrophobic surface: 480.104  Hydrophilic surface: 195.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.