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BACHEM-ZINC04899839

 MMsINC code: MMs00485396
Type: Neutral
Formula: C18H28N4O3S
SMILES:   S(Cc1ccccc1)C(=O)C(NC(OC(C)(C)C)=O)CCCNC(N)=N
InChI:   InChI=1/C18H28N4O3S/c1-18(2,3)25-17(24)22-14(10-7-11-21-16(19)20)15(23)26-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -4.69273  SlogP: 2.86937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802401  Sterimol/B1: 2.49994  Sterimol/B2: 4.03221  Sterimol/B3: 5.04682
  Sterimol/B4: 9.57745  Sterimol/L: 17.6855 
 
 Surface and Volume Properties
  Accessible surface: 705.532  Positive charged surface: 468.866  Negative charged surface: 236.666  Volume: 370
  Hydrophobic surface: 422.316  Hydrophilic surface: 283.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00485397
BACHEM-ZINC04899839