MMsINC Database Search


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MMsINC code: MMs01582811

Type: Ionized
Formula: C₁₈H₂₁N₃O₃S₂

SMILES:

S(CCOc1cc(ccc1)C)c1[nH+]c2cc(S(=O)([O-])=[NH])ccc2n1CC

InChI:

InChI=1/C18H20N3O3S2/c1-3-21-17-8-7-15(26(19,22)23)12-16(17)20-18(21)25-10-9-24-14-6-4-5-13(2)11-14/h4-8,11-12H,3,9-10H2,1-2H3,(H-,19,22,23)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6996 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -6.19419	SlogP: 3.19282	Reactive groups: 0

Topological Properties
Globularity: 0.0601428	Sterimol/B1: 2.18316	Sterimol/B2: 2.47347	Sterimol/B3: 5.57063
Sterimol/B4: 8.35881	Sterimol/L: 19.6407

Surface and Volume Properties
Accessible surface: 672.679	Positive charged surface: 377.931	Negative charged surface: 294.748	Volume: 356.875
Hydrophobic surface: 461.847	Hydrophilic surface: 210.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01582809
ENAMINE-ZINC05071549