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CHEMDIV-ZINC06749477

 MMsINC code: MMs01012186
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccc(cc2)C)cc1C
InChI:   InChI=1/C19H18N4O2S/c1-12-3-5-14(6-4-12)9-20-18(24)10-23-19(25)16-8-17-15(7-13(2)26-17)22(16)11-21-23/h3-8,11H,9-10H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=78.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.7513  SlogP: 3.14964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221518  Sterimol/B1: 3.29058  Sterimol/B2: 3.47304  Sterimol/B3: 3.70621
  Sterimol/B4: 4.65867  Sterimol/L: 21.9637 
 
 Surface and Volume Properties
  Accessible surface: 654.734  Positive charged surface: 372.958  Negative charged surface: 281.776  Volume: 339.25
  Hydrophobic surface: 516.768  Hydrophilic surface: 137.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.