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IFLAB-ZINC05255488

 MMsINC code: MMs02085402
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(nc1-c1c3CCN(Cc3sc1NC(=O)CCC)C(OC)=O)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-3-6-16(24)22-19-17(18-21-13-7-4-5-8-14(13)27-18)12-9-10-23(20(25)26-2)11-15(12)28-19/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=69.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.10085  SlogP: 5.15427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398719  Sterimol/B1: 2.54132  Sterimol/B2: 3.53138  Sterimol/B3: 3.95214
  Sterimol/B4: 12.3112  Sterimol/L: 17.1589 
 
 Surface and Volume Properties
  Accessible surface: 678.623  Positive charged surface: 458.626  Negative charged surface: 219.997  Volume: 372.375
  Hydrophobic surface: 561.129  Hydrophilic surface: 117.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.