MMsINC Database Search


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MMsINC code: MMs02762039

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccccc1

InChI:

InChI=1/C18H21ClN2O4S/c1-13(2)21-26(23,24)15-8-9-17(16(19)10-15)25-12-18(22)20-11-14-6-4-3-5-7-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2886 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.60242	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0504625	Sterimol/B1: 3.849	Sterimol/B2: 4.08022	Sterimol/B3: 4.9464
Sterimol/B4: 5.42261	Sterimol/L: 20.2801

Surface and Volume Properties
Accessible surface: 667.31	Positive charged surface: 361.136	Negative charged surface: 306.174	Volume: 354.125
Hydrophobic surface: 492.178	Hydrophilic surface: 175.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.