MMsINC Database Search


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MMsINC code: MMs03010950

Type: Neutral
Formula: C₁₉H₁₈ClN₂OS+

SMILES:

Clc1ccc(cc1)-c1n(c2SCC[n+]2c1)-c1ccc(OCC)cc1

InChI:

InChI=1/C19H18ClN2OS/c1-2-23-17-9-7-16(8-10-17)22-18(13-21-11-12-24-19(21)22)14-3-5-15(20)6-4-14/h3-10,13H,2,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.354 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -6.85563	SlogP: 4.856	Reactive groups: 0

Topological Properties
Globularity: 0.0657921	Sterimol/B1: 2.95673	Sterimol/B2: 4.11773	Sterimol/B3: 4.47636
Sterimol/B4: 9.21203	Sterimol/L: 15.2693

Surface and Volume Properties
Accessible surface: 606.727	Positive charged surface: 371.998	Negative charged surface: 234.729	Volume: 333.25
Hydrophobic surface: 500.256	Hydrophilic surface: 106.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.