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CHEMDIV-ZINC06749506

 MMsINC code: MMs01012217
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccccc2C)cc1C
InChI:   InChI=1/C19H18N4O2S/c1-12-5-3-4-6-14(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)=83.7307 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: 0.0260329  Sterimol/B1: 2.55605  Sterimol/B2: 2.80122  Sterimol/B3: 4.07503
  Sterimol/B4: 6.13304  Sterimol/L: 20.9392 
 
 Surface and Volume Properties
  Accessible surface: 631.32  Positive charged surface: 351.708  Negative charged surface: 279.612  Volume: 340.625
  Hydrophobic surface: 499.388  Hydrophilic surface: 131.932
 
 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.