MMsINC Database Search


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MMsINC code: MMs00896194

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S₂

SMILES:

s1cccc1CNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1

InChI:

InChI=1/C15H23N3O3S2/c19-15(16-12-14-4-3-11-22-14)13-5-9-18(10-6-13)23(20,21)17-7-1-2-8-17/h3-4,11,13H,1-2,5-10,12H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8456 kcal/mol

Physical Properties
Molecular Weight: 357.499 g/mol	logS: -1.85583	SlogP: 1.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0558971	Sterimol/B1: 2.78964	Sterimol/B2: 2.82407	Sterimol/B3: 5.16936
Sterimol/B4: 5.96211	Sterimol/L: 17.6146

Surface and Volume Properties
Accessible surface: 601.884	Positive charged surface: 390.194	Negative charged surface: 211.69	Volume: 322.125
Hydrophobic surface: 504.588	Hydrophilic surface: 97.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.