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PUBCHEM-ZINC01490483

 MMsINC code: MMs02812242
Type: Neutral
Formula: C19H17N5O3S2
SMILES:   s1c2c(nccc2)cc1S(=O)(=O)NC1CCN(Cc2[nH]c3c(c2)ccnc3)C1=O
InChI:   InChI=1/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.509 g/mol  logS: -3.11498  SlogP: 2.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987188  Sterimol/B1: 2.48626  Sterimol/B2: 3.30935  Sterimol/B3: 5.22906
  Sterimol/B4: 7.54744  Sterimol/L: 17.6458 
 
 Surface and Volume Properties
  Accessible surface: 658.138  Positive charged surface: 411.117  Negative charged surface: 241.517  Volume: 362.75
  Hydrophobic surface: 488.067  Hydrophilic surface: 170.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.