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ASINEX-ZINC00896553

 MMsINC code: MMs00211363
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nnc(n1Cc1occc1)-c1cccnc1
InChI:   InChI=1/C21H25N5O2S/c1-15-6-3-7-16(2)26(15)19(27)14-29-21-24-23-20(17-8-4-10-22-12-17)25(21)13-18-9-5-11-28-18/h4-5,8-12,15-16H,3,6-7,13-14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -5.92267  SlogP: 4.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505787  Sterimol/B1: 2.40339  Sterimol/B2: 4.19786  Sterimol/B3: 5.14483
  Sterimol/B4: 7.272  Sterimol/L: 18.4895 
 
 Surface and Volume Properties
  Accessible surface: 664.46  Positive charged surface: 417.853  Negative charged surface: 246.607  Volume: 388
  Hydrophobic surface: 521.12  Hydrophilic surface: 143.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.