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CHEMDIV-ZINC06746847

 MMsINC code: MMs01009581
Type: Neutral
Formula: C19H21N5O4S
SMILES:   S(=O)(=O)(N1CCC(Oc2ccc(OC)cc2)CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H21N5O4S/c1-27-16-4-6-17(7-5-16)28-18-10-12-23(13-11-18)29(25,26)19-8-2-15(3-9-19)24-14-20-21-22-24/h2-9,14,18H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=85.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.474 g/mol  logS: -3.41437  SlogP: 1.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886213  Sterimol/B1: 2.95086  Sterimol/B2: 4.93845  Sterimol/B3: 5.33321
  Sterimol/B4: 6.19572  Sterimol/L: 19.0034 
 
 Surface and Volume Properties
  Accessible surface: 643.935  Positive charged surface: 365.416  Negative charged surface: 244.946  Volume: 366.5
  Hydrophobic surface: 522.988  Hydrophilic surface: 120.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.