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CHEMDIV-ZINC04911882

 MMsINC code: MMs00965121
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2cc(OCC)ccc2nc1N1CCC(CC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C21H24N4O2S/c1-2-27-17-6-7-18-19(13-17)28-21(24-18)25-11-8-15(9-12-25)20(26)23-14-16-5-3-4-10-22-16/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.12084  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256533  Sterimol/B1: 3.07138  Sterimol/B2: 3.87246  Sterimol/B3: 4.06647
  Sterimol/B4: 6.01214  Sterimol/L: 23.0992 
 
 Surface and Volume Properties
  Accessible surface: 698.077  Positive charged surface: 481.757  Negative charged surface: 216.32  Volume: 377.125
  Hydrophobic surface: 581.524  Hydrophilic surface: 116.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.