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CHEMDIV-ZINC03898615

 MMsINC code: MMs00918170
Type: Neutral
Formula: C15H26N2O6S
SMILES:   S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(OCC)=O
InChI:   InChI=1/C15H26N2O6S/c1-4-23-12(18)8-6-5-7-11-13(17-15(20)22-3)10(9-24-11)16-14(19)21-2/h10-11,13H,4-9H2,1-3H3,(H,16,19)(H,17,20)/t10-,11+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.447 g/mol  logS: -2.45265  SlogP: 1.6745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377359  Sterimol/B1: 3.38703  Sterimol/B2: 3.92632  Sterimol/B3: 4.34455
  Sterimol/B4: 6.14847  Sterimol/L: 21.3989 
 
 Surface and Volume Properties
  Accessible surface: 664.361  Positive charged surface: 511.971  Negative charged surface: 152.391  Volume: 336.625
  Hydrophobic surface: 474.91  Hydrophilic surface: 189.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.