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CHEMDIV-ZINC03006914

 MMsINC code: MMs00900998
Type: Neutral
Formula: C24H31N3O5S2
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)c
c1
InChI:   InChI=1/C24H31N3O5S2/c1-4-32-24(29)21-19-12-14-26(3)15-20(19)33-23(21)25-22(28)17-8-10-18(11-9-17)34(30,31)27-13-6-5-7-16(27)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=128.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.66 g/mol  logS: -5.23198  SlogP: 3.99447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364278  Sterimol/B1: 2.49361  Sterimol/B2: 3.29703  Sterimol/B3: 4.90281
  Sterimol/B4: 9.70829  Sterimol/L: 21.6936 
 
 Surface and Volume Properties
  Accessible surface: 786.641  Positive charged surface: 532.467  Negative charged surface: 254.175  Volume: 458
  Hydrophobic surface: 628.196  Hydrophilic surface: 158.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00900999
CHEMDIV-ZINC03006914