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IFLAB-ZINC04362964

 MMsINC code: MMs02047827
Type: Neutral
Formula: C18H15N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=Nc2c([nH]c3c2cccc3)C(=O)N1CC=C
InChI:   InChI=1/C18H15N5O2S2/c1-2-8-23-16(25)15-14(11-5-3-4-6-12(11)20-15)22-18(23)27-10-13(24)21-17-19-7-9-26-17/h2-7,9,20H,1,8,10H2,(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.483 g/mol  logS: -5.54015  SlogP: 3.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203748  Sterimol/B1: 2.097  Sterimol/B2: 2.44793  Sterimol/B3: 3.77418
  Sterimol/B4: 11.0833  Sterimol/L: 18.2504 
 
 Surface and Volume Properties
  Accessible surface: 635.676  Positive charged surface: 363.374  Negative charged surface: 266.759  Volume: 348.5
  Hydrophobic surface: 419.065  Hydrophilic surface: 216.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.