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ASINEX-ZINC01358906

 MMsINC code: MMs00245325
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C1CCC1)Cc1ccccc1
InChI:   InChI=1/C23H25N3O2S/c27-21-20-17-11-4-5-12-18(17)29-22(20)25-19(24-21)14-26(23(28)16-9-6-10-16)13-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=71.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.90383  SlogP: 4.49554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940941  Sterimol/B1: 3.01737  Sterimol/B2: 3.81704  Sterimol/B3: 4.62794
  Sterimol/B4: 8.98308  Sterimol/L: 18.1312 
 
 Surface and Volume Properties
  Accessible surface: 662.23  Positive charged surface: 331.976  Negative charged surface: 192.523  Volume: 389.875
  Hydrophobic surface: 574.673  Hydrophilic surface: 87.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.