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IFLAB-ZINC02722889

 MMsINC code: MMs02002223
Type: Neutral
Formula: C19H18N4O5S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)N1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C19H18N4O5S/c1-2-28-15(24)10-12-16(25)20-6-8-22(12)19(27)13-9-11-17(29-13)21-14-5-3-4-7-23(14)18(11)26/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,20,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=119.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.442 g/mol  logS: -4.10947  SlogP: 1.2112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10481  Sterimol/B1: 2.18305  Sterimol/B2: 3.80195  Sterimol/B3: 5.16783
  Sterimol/B4: 9.62543  Sterimol/L: 16.2791 
 
 Surface and Volume Properties
  Accessible surface: 616.938  Positive charged surface: 371.531  Negative charged surface: 245.408  Volume: 351.375
  Hydrophobic surface: 414.998  Hydrophilic surface: 201.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.