MMsINC Database Search


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MMsINC code: MMs02272066

Type: Neutral
Formula: C₁₆H₂₁ClN₃S+

SMILES:

Clc1cc2C[NH+](CC=C(C)C)C(CN3c2c(NC3=S)c1)C

InChI:

InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4683 kcal/mol

Physical Properties
Molecular Weight: 322.884 g/mol	logS: -5.16857	SlogP: 2.8764	Reactive groups: 0

Topological Properties
Globularity: 0.140121	Sterimol/B1: 2.16159	Sterimol/B2: 2.44222	Sterimol/B3: 5.16932
Sterimol/B4: 9.87405	Sterimol/L: 14.0534

Surface and Volume Properties
Accessible surface: 551.622	Positive charged surface: 314.613	Negative charged surface: 237.009	Volume: 311.125
Hydrophobic surface: 404.842	Hydrophilic surface: 146.78

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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Ions/Tautomers related molecules

MMs02272067
NCID-ZINC01625281