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ANALYTICONDISCOVERY-ZINC03839781

 MMsINC code: MMs00026777
Type: Neutral
Formula: C19H23N5O4S
SMILES:   S(=O)(=O)(NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1)c1ncn(c1)C
InChI:   InChI=1/C19H23N5O4S/c1-23-11-17(20-12-23)29(27,28)22-14-7-8-24-16(10-14)18(25)21-15(19(24)26)9-13-5-3-2-4-6-13/h2-6,11-12,14-16,22H,7-10H2,1H3,(H,21,25)/t14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=120.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.49 g/mol  logS: -2.80209  SlogP: 0.15827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06895  Sterimol/B1: 2.45228  Sterimol/B2: 3.4061  Sterimol/B3: 4.52787
  Sterimol/B4: 8.179  Sterimol/L: 18.1621 
 
 Surface and Volume Properties
  Accessible surface: 643.679  Positive charged surface: 415.579  Negative charged surface: 228.1  Volume: 368.25
  Hydrophobic surface: 459.206  Hydrophilic surface: 184.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.