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CHEMDIV-ZINC02924788

 MMsINC code: MMs00892069
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H20N4O4S/c1-11-12(2)28-18-17(11)19(26)23(10-21-18)9-16(25)20-8-15(24)22-13-6-4-5-7-14(13)27-3/h4-7,10H,8-9H2,1-3H3,(H,20,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=93.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.63999  SlogP: 2.24404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457931  Sterimol/B1: 2.37586  Sterimol/B2: 3.72751  Sterimol/B3: 6.19711
  Sterimol/B4: 6.26741  Sterimol/L: 20.9425 
 
 Surface and Volume Properties
  Accessible surface: 669.507  Positive charged surface: 430.565  Negative charged surface: 238.942  Volume: 360.125
  Hydrophobic surface: 511.354  Hydrophilic surface: 158.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.