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ASINEX-ZINC00932553

 MMsINC code: MMs00225340
Type: Neutral
Formula: C21H25N5O3S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C
InChI:   InChI=1/C21H25N5O3S/c1-13(2)26-17-18(23(3)21(29)24(4)19(17)28)22-20(26)30-12-16(27)25-11-7-9-14-8-5-6-10-15(14)25/h5-6,8,10,13H,7,9,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=55.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.529 g/mol  logS: -5.24197  SlogP: 3.27277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028036  Sterimol/B1: 2.35295  Sterimol/B2: 2.74266  Sterimol/B3: 4.87966
  Sterimol/B4: 8.85282  Sterimol/L: 19.1524 
 
 Surface and Volume Properties
  Accessible surface: 682.863  Positive charged surface: 484.874  Negative charged surface: 197.989  Volume: 392.5
  Hydrophobic surface: 518.9  Hydrophilic surface: 163.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.