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CHEMDIV-ZINC06806149

 MMsINC code: MMs01033440
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-/m1/s1

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Potential Energy
Epot(MMFF94)=105.628 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: 0.0467208  Sterimol/B1: 2.2271  Sterimol/B2: 3.38811  Sterimol/B3: 4.67661
  Sterimol/B4: 9.54789  Sterimol/L: 17.4624 
 
 Surface and Volume Properties
  Accessible surface: 663.549  Positive charged surface: 403.04  Negative charged surface: 260.508  Volume: 362.25
  Hydrophobic surface: 547.993  Hydrophilic surface: 115.556
 
 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.