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COMGENEX-ZINC06769190

 MMsINC code: MMs01202655
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1ccnc1CN(C(=O)c1nn(C)c(c1)C)Cc1ccccc1
InChI:   InChI=1/C17H18N4OS/c1-13-10-15(19-20(13)2)17(22)21(12-16-18-8-9-23-16)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -2.45863  SlogP: 3.91962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13898  Sterimol/B1: 2.44558  Sterimol/B2: 3.60881  Sterimol/B3: 4.39292
  Sterimol/B4: 9.8104  Sterimol/L: 13.8029 
 
 Surface and Volume Properties
  Accessible surface: 561.314  Positive charged surface: 360.548  Negative charged surface: 200.767  Volume: 312.625
  Hydrophobic surface: 502.222  Hydrophilic surface: 59.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.