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ENAMINE-ZINC02302667

 MMsINC code: MMs01249608
Type: Neutral
Formula: C21H15N5O2S
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C/1\c2c(NC\1=O)cccc2)C)-c1ccccc1
InChI:   InChI=1/C21H15N5O2S/c1-12-15-11-17(29-21(15)26(25-12)13-7-3-2-4-8-13)19(27)24-23-18-14-9-5-6-10-16(14)22-20(18)28/h2-11H,1H3,(H,24,27)(H,22,23,28)

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Potential Energy
Epot(MMFF94)=143.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.45 g/mol  logS: -7.07303  SlogP: 3.48162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819368  Sterimol/B1: 2.08398  Sterimol/B2: 2.67774  Sterimol/B3: 2.88463
  Sterimol/B4: 9.99737  Sterimol/L: 19.5819 
 
 Surface and Volume Properties
  Accessible surface: 658.215  Positive charged surface: 333.37  Negative charged surface: 319.168  Volume: 360.125
  Hydrophobic surface: 510.66  Hydrophilic surface: 147.555
 
 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.