MMsINC Database Search


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MMsINC code: MMs01491938

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(NNS(=O)(=O)c1ccc(OCC)cc1)=C

InChI:

InChI=1/C16H17ClN2O3S/c1-3-22-15-8-10-16(11-9-15)23(20,21)19-18-12(2)13-4-6-14(17)7-5-13/h4-11,18-19H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2043 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -4.64435	SlogP: 3.1925	Reactive groups: 1

Topological Properties
Globularity: 0.036189	Sterimol/B1: 2.88624	Sterimol/B2: 3.99025	Sterimol/B3: 4.58705
Sterimol/B4: 8.35192	Sterimol/L: 16.3168

Surface and Volume Properties
Accessible surface: 595.791	Positive charged surface: 283.166	Negative charged surface: 312.625	Volume: 310.25
Hydrophobic surface: 446.949	Hydrophilic surface: 148.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.