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PUBCHEM-ZINC03815573

 MMsINC code: MMs03077180
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-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8615 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: 0.209434  Sterimol/B1: 3.11404  Sterimol/B2: 4.10656  Sterimol/B3: 6.40767
  Sterimol/B4: 8.71438  Sterimol/L: 13.8696 
 
 Surface and Volume Properties
  Accessible surface: 624.948  Positive charged surface: 395.994  Negative charged surface: 223.944  Volume: 363.375
  Hydrophobic surface: 469.989  Hydrophilic surface: 154.959
 
 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.