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OTAVA-ZINC01930686

 MMsINC code: MMs02568579
Type: Ionized
Formula: C20H32N3O4S+
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNCC[NH+]1CCOCC1)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)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.559 g/mol  logS: -3.79687  SlogP: 0.49274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188015  Sterimol/B1: 2.29739  Sterimol/B2: 2.57272  Sterimol/B3: 4.00943
  Sterimol/B4: 10.1754  Sterimol/L: 21.4214 
 
 Surface and Volume Properties
  Accessible surface: 727.622  Positive charged surface: 579.697  Negative charged surface: 147.925  Volume: 400.125
  Hydrophobic surface: 569.766  Hydrophilic surface: 157.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02568578
OTAVA-ZINC01930686