MMsINC Database Search


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MMsINC code: MMs01863379

Type: Neutral
Formula: C₁₂H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)N1CCC(CC1)C)C(O)=O)C

InChI:

InChI=1/C12H22N2O3S/c1-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4496 kcal/mol

Physical Properties
Molecular Weight: 274.385 g/mol	logS: -1.9572	SlogP: 1.6342	Reactive groups: 0

Topological Properties
Globularity: 0.0991462	Sterimol/B1: 2.68703	Sterimol/B2: 4.33214	Sterimol/B3: 4.72235
Sterimol/B4: 6.59103	Sterimol/L: 14.8997

Surface and Volume Properties
Accessible surface: 530.101	Positive charged surface: 364.476	Negative charged surface: 165.625	Volume: 265.625
Hydrophobic surface: 355.757	Hydrophilic surface: 174.344

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

MMs01863380
IBS-ZINC02435578