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IBS-ZINC06719666

 MMsINC code: MMs01966809
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)C(=O)NCC(O)C
InChI:   InChI=1/C15H21N3O5S/c1-7(19)5-17-12(21)13(22)18-14-10(11(16)20)8-4-15(2,3)23-6-9(8)24-14/h7,19H,4-6H2,1-3H3,(H2,16,20)(H,17,21)(H,18,22)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=89.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -3.20875  SlogP: 0.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280501  Sterimol/B1: 3.18881  Sterimol/B2: 3.63232  Sterimol/B3: 4.21656
  Sterimol/B4: 5.67515  Sterimol/L: 19.1256 
 
 Surface and Volume Properties
  Accessible surface: 608.379  Positive charged surface: 404.115  Negative charged surface: 204.264  Volume: 314.5
  Hydrophobic surface: 296.786  Hydrophilic surface: 311.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.