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NCID-ZINC01652542

MMsINC code: MMs02291743

Type: Neutral
Formula: C15H15N5S2
SMILES:   S=C1N=C(NC(=S)N)c2c([nH]c(C)c2Cc2ccccc2)N1
InChI:   InChI=1/C15H15N5S2/c1-8-10(7-9-5-3-2-4-6-9)11-12(17-8)19-15(22)20-13(11)18-14(16)21/h2-6H,7H2,1H3,(H5,16,17,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.452 g/mol  logS: -5.52634  SlogP: 2.20409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177923  Sterimol/B1: 2.28201  Sterimol/B2: 2.79059  Sterimol/B3: 4.93602
  Sterimol/B4: 8.52695  Sterimol/L: 13.753 
 
 Surface and Volume Properties
  Accessible surface: 518.996  Positive charged surface: 264.25  Negative charged surface: 254.746  Volume: 296.875
  Hydrophobic surface: 264.563  Hydrophilic surface: 254.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.