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CHEMDIV-ZINC06917277

 MMsINC code: MMs01061736
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C17H22N4O3S/c1-13-6-5-7-15(14(13)2)19-16(22)10-20-11-17(18-12-20)25(23,24)21-8-3-4-9-21/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.29113  SlogP: 2.18954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037359  Sterimol/B1: 3.6417  Sterimol/B2: 4.04202  Sterimol/B3: 4.46328
  Sterimol/B4: 4.75015  Sterimol/L: 19.2146 
 
 Surface and Volume Properties
  Accessible surface: 625.037  Positive charged surface: 420.13  Negative charged surface: 204.906  Volume: 334.25
  Hydrophobic surface: 515.797  Hydrophilic surface: 109.24
 
 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.