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IBS-ZINC02229604

 MMsINC code: MMs01809848
Type: Neutral
Formula: C16H15N5O2S3
SMILES:   s1c2c(nc1SCCn1c3c(nc1SC)N(C)C(=O)NC3=O)cccc2
InChI:   InChI=1/C16H15N5O2S3/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-2)7-8-25-16-17-9-5-3-4-6-10(9)26-16/h3-6H,7-8H2,1-2H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.61814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.527 g/mol  logS: -6.52005  SlogP: 3.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993558  Sterimol/B1: 2.7461  Sterimol/B2: 4.36954  Sterimol/B3: 6.111
  Sterimol/B4: 7.30795  Sterimol/L: 18.0008 
 
 Surface and Volume Properties
  Accessible surface: 636.265  Positive charged surface: 355.331  Negative charged surface: 280.934  Volume: 341
  Hydrophobic surface: 393.702  Hydrophilic surface: 242.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.