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PUBCHEM-ZINC06320716

 MMsINC code: MMs03672213
Type: Neutral
Formula: C24H34N4O3S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCN1CCOCC1)NCC1OCCC1
InChI:   InChI=1/C24H34N4O3S/c1-17-12-19-14-20(23(29)26-22(19)13-18(17)2)16-28(6-5-27-7-10-30-11-8-27)24(32)25-15-21-4-3-9-31-21/h12-14,21H,3-11,15-16H2,1-2H3,(H,25,32)(H,26,29)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=112.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.627 g/mol  logS: -5.41839  SlogP: 2.32664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101711  Sterimol/B1: 4.43742  Sterimol/B2: 4.94399  Sterimol/B3: 6.78976
  Sterimol/B4: 7.82458  Sterimol/L: 18.0405 
 
 Surface and Volume Properties
  Accessible surface: 767.391  Positive charged surface: 573.253  Negative charged surface: 194.138  Volume: 447.875
  Hydrophobic surface: 640.391  Hydrophilic surface: 127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03672214
PUBCHEM-ZINC06320716