MMsINC Database Search


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MMsINC code: MMs02985717

Type: Ionized
Formula: C₁₈H₂₅ClN₃OS+

SMILES:

Clc1cc(ccc1NC(=S)N(C(C)c1occc1)CC[NH+](C)C)C

InChI:

InChI=1/C18H24ClN3OS/c1-13-7-8-16(15(19)12-13)20-18(24)22(10-9-21(3)4)14(2)17-6-5-11-23-17/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9963 kcal/mol

Physical Properties
Molecular Weight: 366.937 g/mol	logS: -5.70417	SlogP: 3.24142	Reactive groups: 0

Topological Properties
Globularity: 0.126703	Sterimol/B1: 2.70583	Sterimol/B2: 3.83356	Sterimol/B3: 5.35239
Sterimol/B4: 7.27832	Sterimol/L: 16.577

Surface and Volume Properties
Accessible surface: 615.176	Positive charged surface: 389.005	Negative charged surface: 226.171	Volume: 362.25
Hydrophobic surface: 494.121	Hydrophilic surface: 121.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02985716
PUBCHEM-ZINC03047151