MMsINC Database Search


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MMsINC code: MMs01858265

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

S(CCC(NC(=O)N1CCN(CC1)c1cccc(C)c1C)C(O)=O)C

InChI:

InChI=1/C18H27N3O3S/c1-13-5-4-6-16(14(13)2)20-8-10-21(11-9-20)18(24)19-15(17(22)23)7-12-25-3/h4-6,15H,7-12H2,1-3H3,(H,19,24)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.309 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -3.19281	SlogP: 2.34134	Reactive groups: 0

Topological Properties
Globularity: 0.0606423	Sterimol/B1: 3.06693	Sterimol/B2: 4.20829	Sterimol/B3: 4.59238
Sterimol/B4: 7.12361	Sterimol/L: 17.7255

Surface and Volume Properties
Accessible surface: 653.912	Positive charged surface: 427.822	Negative charged surface: 226.09	Volume: 355.125
Hydrophobic surface: 488.48	Hydrophilic surface: 165.432

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

MMs01858266
IBS-ZINC02420402