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IBS-ZINC06658800

 MMsINC code: MMs01959589
Type: Neutral
Formula: C18H14N4O3S
SMILES:   s1c2c(nc1NC(=O)C(N1C(=O)c3c(NC1=O)cccc3)C)cccc2
InChI:   InChI=1/C18H14N4O3S/c1-10(15(23)21-17-19-13-8-4-5-9-14(13)26-17)22-16(24)11-6-2-3-7-12(11)20-18(22)25/h2-10H,1H3,(H,20,25)(H,19,21,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.401 g/mol  logS: -5.4424  SlogP: 3.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555377  Sterimol/B1: 2.12113  Sterimol/B2: 2.76527  Sterimol/B3: 5.01764
  Sterimol/B4: 7.3683  Sterimol/L: 18.4279 
 
 Surface and Volume Properties
  Accessible surface: 581.206  Positive charged surface: 313.551  Negative charged surface: 267.656  Volume: 316.75
  Hydrophobic surface: 417.831  Hydrophilic surface: 163.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.