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IBS-ZINC02214566

 MMsINC code: MMs01805133
Type: Neutral
Formula: C18H16N6O2S2
SMILES:   S1c2n(N=C1c1ccc(cc1)CNC(=S)NC(=O)c1occc1)c(nn2)CC
InChI:   InChI=1/C18H16N6O2S2/c1-2-14-21-22-18-24(14)23-16(28-18)12-7-5-11(6-8-12)10-19-17(27)20-15(25)13-4-3-9-26-13/h3-9H,2,10H2,1H3,(H2,19,20,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.498 g/mol  logS: -6.73871  SlogP: 2.81997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480919  Sterimol/B1: 2.392  Sterimol/B2: 4.13344  Sterimol/B3: 5.66
  Sterimol/B4: 6.3536  Sterimol/L: 21.7212 
 
 Surface and Volume Properties
  Accessible surface: 679.601  Positive charged surface: 353.074  Negative charged surface: 326.527  Volume: 359.25
  Hydrophobic surface: 446.161  Hydrophilic surface: 233.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.