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CHEMDIV-ZINC03650596

 MMsINC code: MMs00914030
Type: Neutral
Formula: C25H31N5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccccc3)C(=O)c2c(S(=O)(=O)N2CCC(CC
2)C)c1C
InChI:   InChI=1/C25H31N5O4S2/c1-18-8-10-30(11-9-18)36(33,34)23-19(2)35-24-22(23)25(32)29(17-26-24)16-21(31)28-14-12-27(13-15-28)20-6-4-3-5-7-20/h3-7,17-18H,8-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=160.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.686 g/mol  logS: -5.38024  SlogP: 2.94152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100427  Sterimol/B1: 3.10252  Sterimol/B2: 3.63905  Sterimol/B3: 6.12537
  Sterimol/B4: 7.22885  Sterimol/L: 18.8203 
 
 Surface and Volume Properties
  Accessible surface: 770.427  Positive charged surface: 506.76  Negative charged surface: 263.666  Volume: 473.125
  Hydrophobic surface: 617.652  Hydrophilic surface: 152.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.