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ASINEX-ZINC00878822

 MMsINC code: MMs00204908
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S=C(NC1CCCCC1)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO
InChI:   InChI=1/C21H29N3O2S/c1-14-10-16-12-17(20(26)23-19(16)11-15(14)2)13-24(8-9-25)21(27)22-18-6-4-3-5-7-18/h10-12,18,25H,3-9,13H2,1-2H3,(H,22,27)(H,23,26)

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Potential Energy
Epot(MMFF94)=72.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.8026  SlogP: 3.14044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700115  Sterimol/B1: 2.9847  Sterimol/B2: 3.42714  Sterimol/B3: 4.58587
  Sterimol/B4: 8.66236  Sterimol/L: 17.1509 
 
 Surface and Volume Properties
  Accessible surface: 649.442  Positive charged surface: 459.478  Negative charged surface: 189.964  Volume: 382.625
  Hydrophobic surface: 513.714  Hydrophilic surface: 135.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.