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PUBCHEM-ZINC03660500

 MMsINC code: MMs03035877
Type: Neutral
Formula: C19H16N4O3S
SMILES:   s1c2c(nc1NC(=O)CCCN1C(=O)c3c(nccc3)C1=O)c(ccc2)C
InChI:   InChI=1/C19H16N4O3S/c1-11-5-2-7-13-15(11)22-19(27-13)21-14(24)8-4-10-23-17(25)12-6-3-9-20-16(12)18(23)26/h2-3,5-7,9H,4,8,10H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=65.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.35695  SlogP: 3.01462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257973  Sterimol/B1: 2.48832  Sterimol/B2: 3.83535  Sterimol/B3: 4.15632
  Sterimol/B4: 6.43574  Sterimol/L: 20.3716 
 
 Surface and Volume Properties
  Accessible surface: 637.781  Positive charged surface: 385.659  Negative charged surface: 252.123  Volume: 337.25
  Hydrophobic surface: 459.51  Hydrophilic surface: 178.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.