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IFLAB-ZINC04061722

 MMsINC code: MMs02010856
Type: Ionized
Formula: C21H30N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)CC)C
InChI:   InChI=1/C21H29N3O2S/c1-4-20(25)22-16(2)21(19-6-5-15-27-19)24-13-11-23(12-14-24)17-7-9-18(26-3)10-8-17/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,22,25)/p+1/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -3.66849  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837814  Sterimol/B1: 2.26045  Sterimol/B2: 3.52583  Sterimol/B3: 5.79767
  Sterimol/B4: 6.69518  Sterimol/L: 20.7099 
 
 Surface and Volume Properties
  Accessible surface: 674.513  Positive charged surface: 480.888  Negative charged surface: 193.625  Volume: 398.125
  Hydrophobic surface: 575.453  Hydrophilic surface: 99.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02010855
IFLAB-ZINC04061722