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CHEMDIV-ZINC06806148

MMsINC code: MMs01033439

Type: Neutral
Formula: C19H23N5O2S
SMILES:   s1c(nnc1-n1c(ccc1C)C)N1CC(CCC1)C(=O)NCc1occc1
InChI:   InChI=1/C19H23N5O2S/c1-13-7-8-14(2)24(13)19-22-21-18(27-19)23-9-3-5-15(12-23)17(25)20-11-16-6-4-10-26-16/h4,6-8,10,15H,3,5,9,11-12H2,1-2H3,(H,20,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=105.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -4.64101  SlogP: 3.33784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465395  Sterimol/B1: 2.55931  Sterimol/B2: 3.3165  Sterimol/B3: 4.93817
  Sterimol/B4: 9.59716  Sterimol/L: 17.4438 
 
 Surface and Volume Properties
  Accessible surface: 664.808  Positive charged surface: 403.095  Negative charged surface: 261.713  Volume: 360.625
  Hydrophobic surface: 548.259  Hydrophilic surface: 116.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.