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CHEMDIV-ZINC03898614

 MMsINC code: MMs00918169
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)=27.7313 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: 0.0500815  Sterimol/B1: 3.44277  Sterimol/B2: 4.52021  Sterimol/B3: 4.91663
  Sterimol/B4: 6.33842  Sterimol/L: 20.4252 
 
 Surface and Volume Properties
  Accessible surface: 662.762  Positive charged surface: 509.735  Negative charged surface: 153.028  Volume: 337.125
  Hydrophobic surface: 480.647  Hydrophilic surface: 182.115
 
 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.