MMsINC Database Search


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MMsINC code: MMs00444588

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(NC(=O)c2scc(S(=O)(=O)N3CC(CCC3)C)c2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-12-3-2-8-20(10-12)25(22,23)15-9-16(24-11-15)17(21)19-14-6-4-13(18)5-7-14/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2991 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.76531	SlogP: 4.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0972186	Sterimol/B1: 2.10161	Sterimol/B2: 4.23647	Sterimol/B3: 4.29193
Sterimol/B4: 7.9969	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 616.252	Positive charged surface: 305.588	Negative charged surface: 310.664	Volume: 342.875
Hydrophobic surface: 496.767	Hydrophilic surface: 119.485

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

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.