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PUBCHEM-ZINC06863489

 MMsINC code: MMs03881727
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1cccc1C(=O)C(=O)NC(C(=O)NCCN1CCOCC1)CO
InChI:   InChI=1/C15H21N3O5S/c19-10-11(17-15(22)13(20)12-2-1-9-24-12)14(21)16-3-4-18-5-7-23-8-6-18/h1-2,9,11,19H,3-8,10H2,(H,16,21)(H,17,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=103.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -1.82843  SlogP: -1.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343483  Sterimol/B1: 3.42828  Sterimol/B2: 3.47969  Sterimol/B3: 3.70368
  Sterimol/B4: 5.57141  Sterimol/L: 20.4074 
 
 Surface and Volume Properties
  Accessible surface: 622.538  Positive charged surface: 426.964  Negative charged surface: 195.574  Volume: 318.25
  Hydrophobic surface: 454.228  Hydrophilic surface: 168.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03881728
PUBCHEM-ZINC06863489