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NANOSIN-ZINC04256528

 MMsINC code: MMs02204695
Type: Neutral
Formula: C15H13N3S
SMILES:   S=C1NC(C(=NN1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -4.86208  SlogP: 2.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249286  Sterimol/B1: 2.46024  Sterimol/B2: 3.10737  Sterimol/B3: 4.35212
  Sterimol/B4: 8.40448  Sterimol/L: 13.2359 
 
 Surface and Volume Properties
  Accessible surface: 474.643  Positive charged surface: 241.179  Negative charged surface: 233.465  Volume: 254.5
  Hydrophobic surface: 328.278  Hydrophilic surface: 146.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.