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ASINEX-ZINC04133008

 MMsINC code: MMs00308882
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NCCCOC
InChI:   InChI=1/C22H31N3O3S/c1-15-10-17-12-18(21(26)24-20(17)11-16(15)2)13-25(14-19-6-4-9-28-19)22(29)23-7-5-8-27-3/h10-12,19H,4-9,13-14H2,1-3H3,(H,23,29)(H,24,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -5.57343  SlogP: 3.03094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662697  Sterimol/B1: 3.81673  Sterimol/B2: 4.61412  Sterimol/B3: 4.86314
  Sterimol/B4: 8.84354  Sterimol/L: 17.9396 
 
 Surface and Volume Properties
  Accessible surface: 725.542  Positive charged surface: 536.311  Negative charged surface: 189.231  Volume: 410.375
  Hydrophobic surface: 606.297  Hydrophilic surface: 119.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.