MMsINC Database Search


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MMsINC code: MMs03183758

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(CC1CC1)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H21N3O3S/c1-24-15-6-4-13(5-7-15)10-17(23)21(11-14-2-3-14)12-16(22)20-18-19-8-9-25-18/h4-9,14H,2-3,10-12H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.601 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.63338	SlogP: 2.57147	Reactive groups: 0

Topological Properties
Globularity: 0.0730617	Sterimol/B1: 3.40004	Sterimol/B2: 3.63072	Sterimol/B3: 4.00363
Sterimol/B4: 9.5922	Sterimol/L: 16.9746

Surface and Volume Properties
Accessible surface: 642.923	Positive charged surface: 430.335	Negative charged surface: 212.588	Volume: 339.5
Hydrophobic surface: 500.227	Hydrophilic surface: 142.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.