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MMsINC code: MMs00978511

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCN(C)C)c2cc1

InChI:

InChI=1/C16H20ClN3O2S/c1-19(2)7-6-18-15(21)10-23-14-9-16(22)20(3)13-8-11(17)4-5-12(13)14/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3446 kcal/mol

Physical Properties
Molecular Weight: 353.874 g/mol	logS: -3.97138	SlogP: 2.0683	Reactive groups: 0

Topological Properties
Globularity: 0.0137954	Sterimol/B1: 2.59017	Sterimol/B2: 3.0572	Sterimol/B3: 3.12271
Sterimol/B4: 7.55576	Sterimol/L: 20.0012

Surface and Volume Properties
Accessible surface: 608.541	Positive charged surface: 402.979	Negative charged surface: 205.562	Volume: 324.75
Hydrophobic surface: 485.87	Hydrophilic surface: 122.671

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

MMs00978512
CHEMDIV-ZINC05008447