MMsINC Database Search


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MMsINC code: MMs02439392

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S

SMILES:

S1CC2NC(=O)NC2C1CCCC(C(O)=O)C

InChI:

InChI=1/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-,7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2602 kcal/mol

Physical Properties
Molecular Weight: 258.342 g/mol	logS: -1.57873	SlogP: 1.0428	Reactive groups: 0

Topological Properties
Globularity: 0.071763	Sterimol/B1: 2.06238	Sterimol/B2: 4.08601	Sterimol/B3: 4.33925
Sterimol/B4: 4.95129	Sterimol/L: 15.2277

Surface and Volume Properties
Accessible surface: 476.246	Positive charged surface: 323.921	Negative charged surface: 152.325	Volume: 235.125
Hydrophobic surface: 216.643	Hydrophilic surface: 259.603

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02439393
NCID-ZINC05086393