MMsINC Database Search


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MMsINC code: MMs01697891

Type: Neutral
Formula: C₂₀H₂₅N₅O₂S

SMILES:

S(C(C(=O)N1CCN(CC1)c1ncccn1)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H25N5O2S/c1-15-4-6-17(7-5-15)23-18(26)14-28-16(2)19(27)24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3-9,16H,10-14H2,1-2H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.313 kcal/mol

Physical Properties
Molecular Weight: 399.519 g/mol	logS: -4.82175	SlogP: 2.19402	Reactive groups: 0

Topological Properties
Globularity: 0.0197074	Sterimol/B1: 3.59991	Sterimol/B2: 3.68817	Sterimol/B3: 3.78683
Sterimol/B4: 4.60674	Sterimol/L: 23.6792

Surface and Volume Properties
Accessible surface: 699.895	Positive charged surface: 491.555	Negative charged surface: 208.34	Volume: 382.375
Hydrophobic surface: 549.789	Hydrophilic surface: 150.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.