MMsINC Database Search


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MMsINC code: MMs00302470

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S=C1NC(C(C(OCCCCC)=O)=C(N1)C)c1ccccc1OC

InChI:

InChI=1/C18H24N2O3S/c1-4-5-8-11-23-17(21)15-12(2)19-18(24)20-16(15)13-9-6-7-10-14(13)22-3/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H2,19,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5807 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.344	SlogP: 3.3169	Reactive groups: 0

Topological Properties
Globularity: 0.0988477	Sterimol/B1: 3.48836	Sterimol/B2: 4.70952	Sterimol/B3: 5.50449
Sterimol/B4: 5.83182	Sterimol/L: 17.193

Surface and Volume Properties
Accessible surface: 605.354	Positive charged surface: 407.765	Negative charged surface: 197.589	Volume: 340.5
Hydrophobic surface: 453.257	Hydrophilic surface: 152.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.