MMsINC Database Search


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MMsINC code: MMs01151895

Type: Neutral
Formula: C₁₇H₁₆ClNO₂S

SMILES:

Clc1cc(ccc1)C1SCCN1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H16ClNO2S/c1-21-15-7-3-4-12(11-15)16(20)19-8-9-22-17(19)13-5-2-6-14(18)10-13/h2-7,10-11,17H,8-9H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0747 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -4.99904	SlogP: 4.3319	Reactive groups: 0

Topological Properties
Globularity: 0.173161	Sterimol/B1: 3.0567	Sterimol/B2: 4.42566	Sterimol/B3: 5.82062
Sterimol/B4: 6.17426	Sterimol/L: 14.7011

Surface and Volume Properties
Accessible surface: 551.207	Positive charged surface: 306.396	Negative charged surface: 244.811	Volume: 304
Hydrophobic surface: 474.145	Hydrophilic surface: 77.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.