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ASINEX-ZINC00875479

 MMsINC code: MMs00203449
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)CCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O3S/c1-13-8-14(2)18-15(9-13)10-16(19(25)22-18)12-23(5-6-24)20(27)21-11-17-4-3-7-26-17/h8-10,17,24H,3-7,11-12H2,1-2H3,(H,21,27)(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.71303  SlogP: 1.98674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115346  Sterimol/B1: 2.31468  Sterimol/B2: 3.6611  Sterimol/B3: 5.48148
  Sterimol/B4: 9.22113  Sterimol/L: 15.8219 
 
 Surface and Volume Properties
  Accessible surface: 662.331  Positive charged surface: 472.388  Negative charged surface: 189.943  Volume: 373.5
  Hydrophobic surface: 517.403  Hydrophilic surface: 144.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.