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IFLAB-ZINC00958408

 MMsINC code: MMs01982510
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(C(C(OC)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C20H21N3O4S/c1-10-6-7-14(11(2)8-10)22-17(24)16-12(3)15-18(28-16)21-9-23(19(15)25)13(4)20(26)27-5/h6-9,13H,1-5H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.5999  SlogP: 3.60276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342526  Sterimol/B1: 3.2509  Sterimol/B2: 3.84162  Sterimol/B3: 4.24621
  Sterimol/B4: 5.53725  Sterimol/L: 21.3738 
 
 Surface and Volume Properties
  Accessible surface: 668.524  Positive charged surface: 409.909  Negative charged surface: 258.615  Volume: 365.375
  Hydrophobic surface: 539.012  Hydrophilic surface: 129.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.