MMsINC Database Search


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MMsINC code: MMs01357131

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H18N2O3S/c1-4-23(20,21)14-5-6-16-15(10-14)19-17(22-16)18-13-8-11(2)7-12(3)9-13/h5-10H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5794 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.65269	SlogP: 3.98184	Reactive groups: 0

Topological Properties
Globularity: 0.0312191	Sterimol/B1: 2.42427	Sterimol/B2: 4.11391	Sterimol/B3: 4.52098
Sterimol/B4: 4.65765	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 581.52	Positive charged surface: 336.381	Negative charged surface: 245.139	Volume: 305.125
Hydrophobic surface: 437.823	Hydrophilic surface: 143.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.