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CHEMDIV-ZINC04435058

 MMsINC code: MMs00935383
Type: Neutral
Formula: C15H18N2O4S
SMILES:   s1c2n(CC(=O)NCC3OCCC3)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C15H18N2O4S/c1-20-15(19)12-7-10-4-6-22-14(10)17(12)9-13(18)16-8-11-3-2-5-21-11/h4,6-7,11H,2-3,5,8-9H2,1H3,(H,16,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.38928  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528087  Sterimol/B1: 2.19321  Sterimol/B2: 3.35281  Sterimol/B3: 3.4222
  Sterimol/B4: 9.32819  Sterimol/L: 16.0819 
 
 Surface and Volume Properties
  Accessible surface: 571.771  Positive charged surface: 380.353  Negative charged surface: 186.033  Volume: 294
  Hydrophobic surface: 488.192  Hydrophilic surface: 83.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.