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OTAVA-ZINC01930687

 MMsINC code: MMs02568580
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNCCN1CCOCC1)C
InChI:   InChI=1/C20H31N3O4S/c1-3-27-20(25)18-15-5-4-14(2)12-16(15)28-19(18)22-17(24)13-21-6-7-23-8-10-26-11-9-23/h14,21H,3-13H2,1-2H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=109.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -3.82126  SlogP: 1.90984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265274  Sterimol/B1: 2.26034  Sterimol/B2: 2.53037  Sterimol/B3: 4.74183
  Sterimol/B4: 10.934  Sterimol/L: 20.9953 
 
 Surface and Volume Properties
  Accessible surface: 737.861  Positive charged surface: 574.991  Negative charged surface: 162.869  Volume: 395.5
  Hydrophobic surface: 592.809  Hydrophilic surface: 145.052
 
 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


MMs02568581
OTAVA-ZINC01930687