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MMsINC code: MMs02456685

Type: Neutral
Formula: C₁₆H₂₂Cl₂N₃O₃S+

SMILES:

ClCCN1CC[N+](CC1)(Cc1cc2S(=O)(=O)NC(=O)c2cc1)CCCl

InChI:

InChI=1/C16H21Cl2N3O3S/c17-3-5-20-6-9-21(8-4-18,10-7-20)12-13-1-2-14-15(11-13)25(23,24)19-16(14)22/h1-2,11H,3-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.311 kcal/mol

Physical Properties
Molecular Weight: 407.342 g/mol	logS: -3.25082	SlogP: 1.4951	Reactive groups: 1

Topological Properties
Globularity: 0.0719992	Sterimol/B1: 3.17082	Sterimol/B2: 3.44582	Sterimol/B3: 3.93629
Sterimol/B4: 7.75711	Sterimol/L: 17.076

Surface and Volume Properties
Accessible surface: 583.859	Positive charged surface: 305.882	Negative charged surface: 277.977	Volume: 337.75
Hydrophobic surface: 276.175	Hydrophilic surface: 307.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs02456686
NCID-ZINC05373239