MMsINC Database Search


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MMsINC code: MMs01693369

Type: Ionized
Formula: C₁₈H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(OC)c(C)c(OC)c1

InChI:

InChI=1/C18H22N2O5S/c1-12-16(24-2)10-14(11-17(12)25-3)18(21)20-9-8-13-4-6-15(7-5-13)26(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7587 kcal/mol

Physical Properties
Molecular Weight: 377.441 g/mol	logS: -3.87261	SlogP: 1.95629	Reactive groups: 0

Topological Properties
Globularity: 0.0203348	Sterimol/B1: 3.14112	Sterimol/B2: 3.37864	Sterimol/B3: 5.43156
Sterimol/B4: 6.07872	Sterimol/L: 19.5238

Surface and Volume Properties
Accessible surface: 666.063	Positive charged surface: 428.944	Negative charged surface: 237.119	Volume: 347
Hydrophobic surface: 511.996	Hydrophilic surface: 154.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01693368
ENAMINE-ZINC06653001