MMsINC Database Search


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MMsINC code: MMs03440507

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1ccc(SC(C[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H17ClN2O2S/c1-18(2)14-7-3-12(4-8-14)16(11-19(20)21)22-15-9-5-13(17)6-10-15/h3-10,16H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7968 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -5.59659	SlogP: 4.6116	Reactive groups: 1

Topological Properties
Globularity: 0.188109	Sterimol/B1: 2.63464	Sterimol/B2: 4.91485	Sterimol/B3: 6.13183
Sterimol/B4: 7.40272	Sterimol/L: 12.5828

Surface and Volume Properties
Accessible surface: 559.945	Positive charged surface: 304.696	Negative charged surface: 255.249	Volume: 304.125
Hydrophobic surface: 464.826	Hydrophilic surface: 95.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.