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PUBCHEM-ZINC04848339

 MMsINC code: MMs03178542
Type: Neutral
Formula: C17H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NC(C)C
InChI:   InChI=1/C17H26N4O4S/c1-12(2)19-15(23)11-21(10-13-4-3-8-25-13)16(24)6-5-14(22)20-17-18-7-9-26-17/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H,19,23)(H,18,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.485 g/mol  logS: -2.41077  SlogP: 1.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482886  Sterimol/B1: 2.11729  Sterimol/B2: 3.13813  Sterimol/B3: 3.55852
  Sterimol/B4: 10.1397  Sterimol/L: 19.1731 
 
 Surface and Volume Properties
  Accessible surface: 684.282  Positive charged surface: 491.962  Negative charged surface: 192.32  Volume: 357.375
  Hydrophobic surface: 501.889  Hydrophilic surface: 182.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.